Rev backbone cyclic peptide 1

Structural Information

Molecular Formula

C₅₅H₁₀₃N₃₁O₁₃S

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N(CCNC(=O)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)N)CCCN=C(N)N)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N)CCCN=C(N)N)CCCN=C(N)N

InChI

InChI=1S/C55H103N31O13S/c1-28-42(92)80-31(10-4-20-73-52(62)63)47(97)84-35(13-7-23-76-55(68)69)49(99)86(25-24-70-38(88)16-17-39(89)78-29(8-2-18-71-50(58)59)44(94)83-34(43(93)77-28)14-15-37(56)87)26-40(90)79-30(9-3-19-72-51(60)61)45(95)81-32(11-5-21-74-53(64)65)46(96)82-33(12-6-22-75-54(66)67)48(98)85-36(27-100)41(57)91/h28-36,100H,2-27H2,1H3,(H2,56,87)(H2,57,91)(H,70,88)(H,77,93)(H,78,89)(H,79,90)(H,80,92)(H,81,95)(H,82,96)(H,83,94)(H,84,97)(H,85,98)(H4,58,59,71)(H4,60,61,72)(H4,62,63,73)(H4,64,65,74)(H4,66,67,75)(H4,68,69,76)/t28-,29-,30-,31-,32-,33-,34-,35-,36-/m0/s1

InChIKey

BBGGDIPUCXRYRQ-VXJRNSOOSA-N

Compound name

(2S)-2-[[2-[(6S,9S,12S,15S,18S)-15-(3-amino-3-oxopropyl)-6,9,18-tris[3-(diaminomethylideneamino)propyl]-12-methyl-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-4-yl]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide

Related CIDs

• CID 49767921